(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione

C18H16N4O2 — CID 71105188

IUPAC(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCc4ccccc4C3)n2)N1
InChIInChI=1S/C18H16N4O2/c23-16-10-17(24)21-15(16)9-14-5-7-19-18(20-14)22-8-6-12-3-1-2-4-13(12)11-22/h1-5,7,9H,6,8,10-11H2,(H,21,24)/b15-9-
InChIKeyNROTYUGCACSTDM-DHDCSXOGSA-N
MW320.35 g/mol
LogP1.47
Rot. Bonds2

About (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione

(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione (PubChem CID 71105188) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione
PubChem CID71105188
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCc4ccccc4C3)n2)N1
InChIInChI=1S/C18H16N4O2/c23-16-10-17(24)21-15(16)9-14-5-7-19-18(20-14)22-8-6-12-3-1-2-4-13(12)11-22/h1-5,7,9H,6,8,10-11H2,(H,21,24)/b15-9-
InChIKeyNROTYUGCACSTDM-DHDCSXOGSA-N
XLogP1.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione (CID 71105188) is (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCc4ccccc4C3)n2)N1.
What is the InChIKey of (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?
The InChIKey is NROTYUGCACSTDM-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-16-10-17(24)21-15(16)9-14-5-7-19-18(20-14)22-8-6-12-3-1-2-4-13(12)11-22/h1-5,7,9H,6,8,10-11H2,(H,21,24)/b15-9-.
What are the key properties of (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?
(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione has a molecular weight of 320.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 71105188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).